1,2-dimethyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 743067
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N4/c1-18-8-10-23(11-9-18)28-17-22(16-27-13-12-26(4)20(3)15-27)24(25-28)21-7-5-6-19(2)14-21/h5-11,14,17,20H,12-13,15-16H2,1-4H3
• InChIKey: FPYHEOQFRJSJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1,2-dimethyl-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3049858
• LogD (pH = 7.4): 4.014962
• Log P: 5.3240743
• 摩尔折射率: 118.2779 cm^3
• 极化性: 47.259533 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4